Gaussian 09 GINC-KIMIK2075 CBGUSER 000270286 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.14869999999996 0 1 AuxInfo=1/0/N:6,8,10,7,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20SO1NN2NCC3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s1s6;s2s3s7;s4s7;s3s4s5;s6;s6;s8;s8;s10;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19956.inp" -scrdir="/scratch/" chk=000270286.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 10 8 20 9 9 11 17 10 11 11 18 19 7 8 12 13 9 10 14 15 16 1.818 1.3483 1.2126 1.4602 1.4051 1.0241 1.3862 1.3502 1.4023 1.0181 1.0095 1.5017 1.5251 1.1093 1.1153 1.4552 1.3719 1.1143 1.1039 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 8 9 9 11 10 11 11 18 7 7 7 8 8 12 6 6 9 1 1 1 6 6 14 2 2 3 4 4 7 3 3 4 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 20 11 17 17 11 18 19 19 8 12 13 12 13 13 9 10 10 6 14 15 14 15 15 3 7 7 7 16 16 4 5 5 99.6875 120.9251 117.2977 121.6609 117.9 115.8844 118.6933 113.9294 111.233 110.1663 109.0894 110.9225 109.832 105.4223 117.0658 122.5919 120.3417 110.2516 106.5993 110.8988 110.4563 111.9472 106.4895 114.9972 130.6502 114.3521 123.9549 113.5753 122.4652 122.4871 118.3671 119.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 20 20 20 11 11 17 17 9 9 17 17 11 11 10 10 18 18 19 19 8 8 12 12 13 13 7 7 7 12 12 12 13 13 13 6 6 10 10 6 6 9 9 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 9 9 11 11 11 11 10 10 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 14 15 2 7 2 7 4 5 4 5 7 16 3 5 3 4 3 4 9 10 9 10 9 10 1 14 15 1 14 15 1 14 15 2 3 2 3 4 16 4 16 73.027 -167.0587 -51.5361 178.5405 -1.2316 2.3978 -177.3742 1.9373 -174.4657 177.9099 1.5068 1.7846 -178.9851 -2.1118 174.2677 -173.7836 9.6869 -32.5653 150.9053 -64.1236 116.1654 172.4526 -7.2584 57.1827 -122.5283 -177.4045 65.0393 -53.4452 -54.4136 -171.9698 69.5457 61.7244 -55.8318 -174.3163 1.4472 -178.8251 -178.8349 0.8928 178.4782 -0.6857 -1.2236 179.6125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 104 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19563 LenC2= 3609 LenP2D= 12506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.53D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00381 0.00430 0.00651 0.01205 0.01280 0.01402 0.01592 0.01781 0.02136 0.02277 0.02709 0.04169 0.04412 0.04714 0.05385 0.05551 0.09217 0.11426 0.12781 0.13701 0.15534 0.15943 0.16018 0.16226 0.16279 0.20158 0.21895 0.22450 0.23346 0.24020 0.24692 0.25101 0.25468 0.26708 0.26951 0.29939 0.32025 0.32169 0.32666 0.32851 0.33272 0.33778 0.35706 0.37164 0.43324 0.43712 0.44794 0.45877 0.46918 0.48572 0.50148 0.55438 0.91413 RFO step: Lambda=-1.42390649D-07. 1 2 0.00089012 0.00000059 0.00000740 0.00000739 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.58590 2.62167 2.39952 2.72193 2.62049 1.93854 2.62031 2.53630 2.60341 1.92294 1.91977 2.86282 2.92273 2.09192 2.09009 2.75980 2.63439 2.08147 2.08331 2.07198 1.67776 2.15832 1.99493 2.12994 2.03223 2.03628 2.15380 2.09310 1.95454 1.91157 1.91939 1.91643 1.88309 1.87706 2.06531 2.15404 2.06384 1.96926 1.82074 1.89282 1.92350 1.94783 1.90467 2.07552 2.22429 1.98337 2.19574 1.99492 2.09252 2.13282 2.07368 2.07668 1.14264 -3.05274 -1.02443 3.13553 -0.00983 -0.00485 3.13297 0.00855 -3.13496 -3.13434 0.00533 -0.00579 3.13279 -0.00043 -3.14010 -3.13791 0.00182 0.00577 -3.13768 -1.20258 1.94136 2.95023 -0.18902 0.89100 -2.24825 3.11607 1.08863 -1.03059 -1.03952 -3.06696 1.09701 1.00140 -1.02604 3.13793 0.00184 -3.13560 3.14121 0.00378 -3.14008 0.00468 0.00385 -3.13457 -0.00005 0.00002 0.00014 -0.00009 0.00002 0.00001 -0.00005 0.00001 -0.00010 -0.00003 -0.00006 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00005 -0.00007 -0.00003 0.00000 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00006 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00021 0.00018 0.00023 0.00023 0.00030 0.00040 0.00047 -0.00029 -0.00004 -0.00047 -0.00022 0.00021 0.00009 0.00003 -0.00022 -0.00014 0.00010 -0.00216 -0.00192 0.00018 0.00018 0.00022 0.00022 0.00018 0.00018 -0.00008 -0.00005 -0.00010 -0.00011 -0.00008 -0.00014 -0.00009 -0.00006 -0.00012 0.00001 -0.00007 0.00001 -0.00007 -0.00018 -0.00006 -0.00018 -0.00006 -0.00036 0.00016 0.00011 -0.00019 -0.00001 0.00002 -0.00007 0.00001 -0.00025 -0.00009 -0.00015 -0.00009 0.00021 0.00001 -0.00002 0.00000 0.00010 0.00000 0.00001 0.00000 -0.00004 0.00010 -0.00012 0.00002 -0.00020 -0.00017 -0.00007 0.00023 -0.00012 -0.00005 0.00015 -0.00005 -0.00003 0.00012 0.00013 -0.00007 -0.00006 0.00009 -0.00004 0.00013 -0.00005 -0.00015 0.00003 0.00006 0.00000 -0.00006 0.00015 0.00003 -0.00017 0.00007 0.00018 -0.00025 -0.00192 -0.00196 -0.00189 0.00028 0.00028 -0.00006 -0.00007 -0.00032 0.00103 0.00006 0.00140 -0.00052 -0.00041 0.00039 -0.00095 -0.00015 0.00115 0.00023 0.00153 0.00113 0.00144 0.00131 0.00162 0.00111 0.00142 -0.00047 -0.00044 -0.00034 -0.00065 -0.00062 -0.00052 -0.00056 -0.00053 -0.00043 -0.00006 -0.00007 -0.00036 -0.00036 0.00020 0.00009 0.00052 0.00040 -0.00032 0.00020 0.00016 -0.00026 -0.00004 0.00002 -0.00006 0.00001 -0.00021 -0.00008 -0.00013 -0.00010 0.00022 0.00001 -0.00003 0.00002 0.00011 0.00000 0.00001 0.00000 -0.00006 0.00012 -0.00011 0.00000 -0.00020 -0.00019 -0.00005 0.00024 -0.00011 -0.00006 0.00016 -0.00008 -0.00004 0.00015 0.00017 -0.00009 -0.00008 0.00007 -0.00005 0.00012 -0.00007 -0.00015 0.00008 0.00006 -0.00002 -0.00005 0.00015 0.00006 -0.00021 0.00007 0.00016 -0.00022 -0.00171 -0.00178 -0.00166 0.00051 0.00058 0.00033 0.00040 -0.00061 0.00099 -0.00042 0.00118 -0.00031 -0.00032 0.00042 -0.00118 -0.00029 0.00125 -0.00193 -0.00038 0.00131 0.00162 0.00153 0.00185 0.00129 0.00161 -0.00055 -0.00049 -0.00045 -0.00076 -0.00070 -0.00066 -0.00065 -0.00059 -0.00055 -0.00006 -0.00013 -0.00036 -0.00043 0.00002 0.00003 0.00033 0.00035 3.58558 2.62188 2.39968 2.72167 2.62045 1.93856 2.62025 2.53631 2.60320 1.92286 1.91964 2.86272 2.92294 2.09192 2.09006 2.75982 2.63450 2.08147 2.08332 2.07198 1.67770 2.15844 1.99481 2.12993 2.03202 2.03610 2.15375 2.09334 1.95442 1.91150 1.91956 1.91635 1.88305 1.87722 2.06548 2.15395 2.06376 1.96933 1.82069 1.89294 1.92343 1.94768 1.90475 2.07558 2.22427 1.98333 2.19589 1.99498 2.09232 2.13289 2.07383 2.07646 1.14093 -3.05452 -1.02609 3.13604 -0.00925 -0.00452 3.13338 0.00794 -3.13397 -3.13476 0.00651 -0.00609 3.13247 -0.00001 -3.14128 -3.13820 0.00308 0.00385 -3.13806 -1.20127 1.94298 2.95176 -0.18717 0.89229 -2.24665 3.11552 1.08814 -1.03103 -1.04029 -3.06767 1.09634 1.00075 -1.02663 3.13738 0.00178 -3.13573 3.14086 0.00334 -3.14006 0.00472 0.00419 -3.13422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000028 0.003034 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.324094e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 10 8 20 9 9 11 17 10 11 11 18 19 7 8 12 13 9 10 14 15 16 1.8976 1.3873 1.2698 1.4404 1.3867 1.0258 1.3866 1.3422 1.3777 1.0176 1.0159 1.5149 1.5466 1.107 1.106 1.4604 1.3941 1.1015 1.1024 1.0964 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 8 9 9 11 10 11 11 18 7 7 7 8 8 12 6 6 9 1 1 1 6 6 14 2 2 3 4 4 7 3 3 4 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 20 11 17 17 11 18 19 19 8 12 13 12 13 13 9 10 10 6 14 15 14 15 15 3 7 7 7 16 16 4 5 5 96.1285 123.6628 114.3009 122.0363 116.4379 116.6703 123.4037 119.9259 111.9868 109.5247 109.9732 109.8032 107.8932 107.5479 118.3333 123.4173 118.2493 112.8302 104.3206 108.4508 110.2084 111.6024 109.1297 118.9184 127.4424 113.6388 125.8067 114.3003 119.8928 122.2018 118.8128 118.9852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 20 20 20 11 11 17 17 9 9 17 17 11 11 10 10 18 18 19 19 8 8 12 12 13 13 7 7 7 12 12 12 13 13 13 6 6 10 10 6 6 9 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 9 9 9 9 11 11 11 11 10 10 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 6 14 15 2 7 2 7 4 5 4 5 7 16 3 5 3 4 3 4 9 10 9 10 9 10 1 14 15 1 14 15 1 14 15 2 3 2 3 4 16 4 65.4682 -174.9091 -58.6956 179.6525 -0.5635 -0.2779 179.5061 0.4901 -179.6198 -179.5847 0.3054 -0.3315 179.4957 -0.0248 -179.9146 -179.7892 0.1044 0.3307 -179.7756 -68.9026 111.2316 169.0358 -10.8299 51.0504 -128.8154 178.5377 62.374 -59.0484 -59.5602 -175.7239 62.8538 57.3761 -58.7876 179.79 0.1055 -179.6564 179.9782 0.2164 -179.9133 0.2683 0.2208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.14869999999996 AuxInfo=1/0/N:6,8,10,7,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20SO1NN2NCC3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s1s6;s2s3s7;s4s7;s3s4s5;s6;s6;s8;s8;s10;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.659859 0.000000 6.171212 2.258066 0.000000 6.376694 4.087135 2.415720 0.000000 8.164717 4.666849 2.411096 2.372462 0.000000 2.747815 2.958125 3.824306 3.816193 5.686308 0.000000 4.113218 2.426329 2.449907 2.434741 4.184797 1.501661 0.000000 1.817958 3.146377 4.415890 4.739597 6.386694 1.525141 2.497982 0.000000 4.771573 1.212596 1.460160 2.883296 3.759131 2.522152 1.455212 3.077284 0.000000 5.077203 3.613712 2.754263 1.386217 3.629591 2.521175 1.371865 3.550593 2.452875 0.000000 6.804954 3.545529 1.405141 1.350249 1.402334 4.286680 2.785067 5.051246 2.493056 2.344452 0.000000 2.903647 4.035187 4.599117 4.012848 6.156186 1.109335 2.152719 2.182898 3.452874 2.629226 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74099 1.22744 0.97629 1.00993 1.06666 0.86939 1.79416 1.79297 1.81110 0.21194 0.21133 0.20961 0.64219 0.63989 0.85538 0.47711 0.46603 0.98622 1.13240 0.85927 0.96765 0.83702 1.25907 1.09935 1.06469 0.39927 0.23475 0.37109 1.15925 0.83102 0.83389 0.73768 0.98566 0.98507 1.12425 0.16480 0.17418 0.44133 1.15967 0.83047 0.88024 0.71415 0.98740 1.04277 0.92422 0.05565 0.18563 0.28518 1.15916 0.83124 0.82947 0.74709 0.93938 0.99672 1.19519 0.17865 0.17502 0.53473 1.17426 0.81416 0.72257 0.66633 0.85559 0.93752 0.88648 0.08733 0.17071 0.12414 1.17428 0.81406 0.75020 0.36431 0.91611 0.88598 0.82902 -0.10117 -0.12659 0.21299 1.17428 0.81424 0.71561 0.79395 0.79822 0.96730 0.90385 0.08580 0.36045 0.17011 1.17450 0.81390 0.79089 0.21057 0.81036 0.91916 0.78717 0.06094 0.12953 0.16111 1.17444 0.81404 0.76462 0.53166 0.85664 0.95881 0.76705 0.13675 0.19175 0.21740 1.17447 0.81448 0.78510 0.20173 0.84870 0.86118 0.79971 0.01326 0.18907 0.15544 0.51148 0.27789 0.50373 0.25262 0.50098 0.17280 0.51026 0.21819 0.51450 0.23215 0.48681 0.18676 0.48821 0.17403 0.50091 0.19668 0.51210 0.40106 5.5832 1.1544 0.1176 5.7025 -64.8452 -74.7576 -74.8869 -14.7834 -2.4783 1.0895 6.6514 -3.2610 -3.3903 -14.7834 -2.4783 1.0895 271.1061 -1.1910 8.7619 35.6479 3.0656 6.5368 34.4412 -6.6331 2.7593 1.1754 -3000.1612 -497.5695 -175.1674 -115.9823 -41.3400 -33.0267 -35.4735 14.2437 -43.1979 -523.6143 -600.1400 -103.2731 -1.5619 -11.1161 2.1961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.14869999999996 AuxInfo=1/0/N:6,8,10,7,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20SO1NN2NCC3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s1s6;s2s3s7;s4s7;s3s4s5;s6;s6;s8;s8;s10;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.760262 0.000000 6.296558 2.335776 0.000000 6.539982 4.165995 2.389135 0.000000 8.302383 4.714150 2.379572 2.343366 0.000000 2.875823 2.969261 3.826102 3.866100 5.693063 0.000000 4.250536 2.449484 2.427854 2.475460 4.178180 1.514939 0.000000 1.897577 3.261087 4.479563 4.780274 6.438151 1.546640 2.538029 0.000000 4.926646 1.269769 1.440383 2.901055 3.729053 2.554983 1.460425 3.185907 0.000000 5.240954 3.655871 2.699350 1.386607 3.589986 2.562154 1.394058 3.578963 2.450198 0.000000 6.951503 3.619750 1.386704 1.342152 1.377666 4.315490 2.800682 5.105844 2.492382 2.319747 0.000000 3.059811 4.036904 4.577044 4.047683 6.145050 1.106995 2.154402 2.185780 3.467076 2.663519 4.790317 0.000000 3.010048 2.850286 4.132392 4.531672 6.163118 1.106028 2.159403 2.160220 2.782015 3.321003 4.812603 1.785227 0.000000 2.418263 2.625553 4.220895 5.057797 6.363195 2.186841 2.813674 1.101466 2.918438 4.031826 5.094114 3.098450 2.487516 0.000000 2.477971 3.868379 4.639920 4.620991 6.327757 2.205213 2.809229 1.102439 3.565212 3.509779 5.057988 2.564908 3.093696 1.795681 0.000000 5.233890 4.587795 3.794243 2.091930 4.432480 2.792534 2.160820 3.808111 3.454040 1.096446 3.282647 2.440095 3.627662 4.505266 3.626623 0.000000 6.919711 2.482843 1.025833 3.320100 2.616693 4.627099 3.340503 5.148660 2.084029 3.724983 2.117654 5.470200 4.799745 4.699308 5.361999 4.820041 0.000000 8.864287 5.608154 3.282752 2.498859 1.017575 6.225044 4.733492 7.018516 4.533489 3.875358 2.047414 6.525444 6.771844 7.065576 6.813710 4.522229 3.624083 0.000000 8.832922 4.847104 2.630997 3.283793 1.015898 6.301854 4.803340 6.965330 4.069933 4.430001 2.114482 6.871484 6.678276 6.741064 6.911679 5.347612 2.455283 1.760381 0.000000 1.387330 5.569779 6.725756 6.466678 8.483215 3.049934 4.434264 2.467303 5.445318 5.114369 7.129913 2.721963 3.404431 3.368705 2.689134 4.817795 7.491075 8.904556 9.142974 0.000000 2.5954329 0.4128898 0.3686533 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 132 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19563 LenC2= 3599 LenP2D= 12447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.59D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -870.657466158584 -870.464294129719 0.193172028864 -870.812351326809 -0.348057197089 -870.864815372145 -0.052464045336 -870.896058105802 -0.031242733657 -870.902527022585 -0.006468916783 -870.903780880134 -0.001253857549 -870.903816172292 -0.000035292158 -870.903825022126 -0.000008849834 -870.903825656253 -0.000000634127 -870.903873650229 -0.000047993976 -870.903873713015 -0.000000062786 -870.903873632420 0.000000080595 -870.903873796545 -0.000000164125 -870.903873801970 -0.000000005425 -870.903873802229 -0.000000000259 -870.903873802292 -0.000000000063 -870.903873802283 0.000000000010 -870.903873802 18 8.680132281528e+02 -3.384185604152e+03 9.781150166801e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19658463e+00 4.54164502e-01 4.62551004e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.031486593 -0.020091882 -0.001734270 -0.050488035 -0.066163186 -0.009043357 0.008385671 0.033463474 0.007184477 0.011838863 -0.004996191 -0.006325770 -0.011701434 0.001337428 0.010885408 0.005383982 -0.001809861 0.011926052 -0.011878507 -0.005680090 0.003208787 0.013696866 -0.006938412 -0.010654147 0.054926156 0.045409799 0.004165348 0.017524645 0.006630650 -0.000081521 -0.000547660 0.001624043 -0.003084012 0.001029054 -0.000102419 -0.002935104 -0.001881236 0.001674326 -0.005503996 -0.002706422 0.006478722 0.004406184 -0.000217465 0.001731641 0.001494061 -0.001832895 -0.003507337 -0.000220398 -0.002989012 -0.001513798 -0.000574637 -0.003424082 0.006007484 -0.001241450 0.004185940 -0.011126969 -0.003570643 0.002182164 0.017572579 0.001698989 0.066163186 0.016805382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -870.918121319166 -870.918128582294 -0.000007263128 -870.918128526145 0.000000056149 -870.918128695388 -0.000000169243 -870.918128712832 -0.000000017444 -870.918128721704 -0.000000008872 -870.918128722141 -0.000000000437 -870.918128722169 -0.000000000028 -870.918128722176 -0.000000000007 -870.918128722 9 8.676631717330e+02 -3.369451104190e+03 9.709666408750e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.068009 -18.739807 -14.068013 -14.049607 -14.003964 -10.042282 -10.012659 -9.951074 -9.921342 -9.920344 -9.906900 -7.669842 -5.693182 -5.688516 -5.678248 -0.966447 -0.930343 -0.850393 -0.837151 -0.744941 -0.701911 -0.644036 -0.614746 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22.688337 31.408150 31.460353 31.519148 41.570266 191.567874 121.096277 29.117530 22.043991 22.046163 22.046174 15.959282 15.956861 15.955374 15.954492 15.958020 15.957127 18.391393 17.451734 17.458916 17.473449 2.118131 2.279450 2.009895 2.105201 1.597080 1.821755 1.883261 1.648171 1.853610 1.502804 1.527297 1.553614 1.648409 1.538392 1.205063 1.258900 1.199263 1.678933 1.386477 1.918335 1.644457 1.400356 1.225593 1.355340 1.787583 1.938267 1.895253 2.375377 1.786429 1.822106 1.798735 2.059955 1.673563 1.329224 1.879967 1.430428 2.120670 1.515889 1.160748 1.352314 1.296371 1.825254 1.896316 1.373271 1.537331 1.322358 1.309016 1.357224 1.575950 1.255590 1.218076 1.510447 1.352198 1.640790 1.365913 1.358184 1.617759 2.573664 2.000688 2.107377 1.673379 2.055347 2.118432 2.536182 2.562688 3.021571 1.745738 1.920256 2.622516 1.926427 2.247130 2.457575 2.720524 3.103474 2.720628 2.615717 2.146057 2.141966 2.131441 2.181136 2.464332 2.765329 2.812291 2.707693 2.723830 2.634443 2.657774 2.783773 2.562152 3.092057 2.588977 2.943912 2.956939 3.073914 2.823086 2.876656 2.583821 2.522304 2.639428 2.987475 2.849503 3.122446 3.071470 3.732263 3.661750 5.204405 13.846598 13.890559 13.879325 29.676877 57.403927 57.404298 57.399461 57.403157 57.393968 57.384078 80.072743 80.075089 80.071455 105.842649 495.081575 8.676631717329D+02 PT775.100S 2018-03-17T06:16:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O N N N C C C C C C H H H H H H H H H 0.011340 -0.224560 -0.437133 -0.065376 -0.586654 -0.439081 0.280827 -0.783817 0.141865 -0.413148 0.156871 0.210634 0.243660 0.326222 0.271554 0.253350 0.326431 0.337754 0.302416 0.086845 0.00000 -10.04228 -10.01266 -9.95107 -9.92134 -9.92034 -9.90690 -7.66984 -5.69318 -5.68852 -5.67825 -0.96645 -0.93034 -0.85039 -0.83715 -0.74494 -0.70191 -0.64404 -0.61475 -0.59942 -0.55340 -0.53541 -0.50131 -0.48545 -0.47012 -0.42443 -0.41135 -0.40723 -0.37245 -0.36161 -0.35299 -0.34600 -0.33280 -0.30878 -0.29382 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72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06801 -18.73981 -14.06801 -14.04961 -14.00396 -10.04228 -10.01266 -9.95107 -9.92134 -9.92034 -9.90690 -7.66984 -5.69318 -5.68852 -5.67825 -0.96645 -0.93034 -0.85039 -0.83715 -0.74494 -0.70191 -0.64404 -0.61475 -0.59942 -0.55340 -0.53541 -0.50131 -0.48545 -0.47012 -0.42443 -0.41135 -0.40723 -0.37245 -0.36161 -0.35299 -0.34600 -0.33280 -0.30878 -0.29382 -0.27677 -0.25553 -0.23367 -0.21555 -0.20020 -0.19070 -0.07280 -0.03558 0.01373 0.01987 0.02989 0.06144 0.07182 0.07983 0.10990 0.11451 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-0.26013 0.00178 0.00307 -0.01623 0.01055 0.01498 -0.01118 0.00038 -0.00004 0.00595 -0.00331 -0.05184 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74103 1.22738 0.97704 1.00969 1.07091 0.88347 1.79254 1.79378 1.80979 0.21243 0.21149 0.20994 0.61737 0.64434 0.83649 0.48990 0.52700 0.96512 1.13251 0.85919 0.97151 0.86198 1.23228 1.08100 1.06394 0.40914 0.26224 0.39191 1.15920 0.83107 0.83282 0.72053 0.99156 0.98708 1.13634 0.15280 0.15148 0.45080 1.15967 0.83045 0.88103 0.71625 0.98142 1.04468 0.93070 0.05305 0.17905 0.28846 1.15903 0.83140 0.81867 0.72695 0.95626 1.01073 1.19563 0.18937 0.21881 0.50892 1.17427 0.81418 0.72342 0.66841 0.84617 0.94367 0.88339 0.08478 0.15911 0.12635 1.17432 0.81409 0.74983 0.38357 0.90510 0.88084 0.82232 -0.10694 -0.13515 0.22551 1.17437 0.81423 0.71767 0.79418 0.76170 0.96704 0.89581 0.10204 0.34699 0.16663 1.17454 0.81396 0.78746 0.24122 0.80675 0.91039 0.77301 0.07927 0.12219 0.17642 1.17445 0.81407 0.76475 0.53432 0.85632 0.95943 0.75905 0.12733 0.19755 0.22037 1.17442 0.81448 0.78585 0.16096 0.85429 0.87173 0.80811 0.00622 0.18116 0.15567 0.51248 0.28686 0.50615 0.24707 0.50740 0.17407 0.51125 0.22508 0.51608 0.23640 0.48670 0.18725 0.48330 0.16416 0.49163 0.18666 0.49488 0.41931 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O N N N C C C C C C H H H H H H H H H -0.019714 -0.265715 -0.413670 -0.064754 -0.615786 -0.423747 0.286499 -0.740664 0.114782 -0.407624 0.187120 0.200657 0.246777 0.318534 0.263672 0.247521 0.326052 0.352547 0.321704 0.085810 0.00000 2.48239799e+00 5.59436785e-01 -2.30615771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3096 1.4219 -0.5862 6.4944 -63.4099 -76.2460 -74.1472 -14.6136 -7.1460 1.9377 7.8578 -4.9783 -2.8795 -14.6136 -7.1460 1.9377 279.2545 3.2917 7.3647 38.8865 2.9685 -3.9965 40.0392 -5.8647 2.1904 -0.2963 -3100.2374 -519.2806 -168.1370 -109.4595 -165.1002 -40.1428 -26.0836 -21.1707 -34.2840 -548.6647 -600.6035 -104.8563 16.2103 -19.6384 1.3365 0 -870.9181287 7.814E-9 5.173E-5 5.8421106,-3.701259,-2.1408516,-10.8648716,-5.3128807,1.4406178 C01 [X(C6H9N3O1S1)] 2.482398 0.5594368 -0.2306158 @ 0.000042195 -0.000028268 -0.000022074 -0.000071133 -0.000119070 -0.000014613 -0.000114383 0.000016366 -0.000014905 -0.000010008 0.000058497 -0.000019182 -0.000023051 0.000019194 -0.000027316 0.000062018 0.000001379 0.000072938 -0.000095803 -0.000051907 -0.000025678 -0.000063533 0.000005881 -0.000049649 0.000165630 0.000135117 -0.000013943 0.000093479 -0.000008767 -0.000006303 0.000106627 -0.000090242 0.000093224 0.000006399 0.000012786 -0.000018901 -0.000010496 0.000005990 -0.000007151 -0.000008784 0.000002403 0.000007301 0.000004884 0.000016445 0.000006281 -0.000002131 -0.000005956 0.000013209 -0.000012969 -0.000011923 -0.000005165 -0.000033929 -0.000016303 0.000007926 -0.000046844 0.000035192 0.000019362 0.000011833 0.000023186 0.000004641 162.14869999999996 AuxInfo=1/0/N:6,8,10,7,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20SO1NN2NCC3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s1s6;s2s3s7;s4s7;s3s4s5;s6;s6;s8;s8;s10;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000270286 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.14869999999996 0 1 AuxInfo=1/0/N:6,8,10,7,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20SO1NN2NCC3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s1s6;s2s3s7;s4s7;s3s4s5;s6;s6;s8;s8;s10;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2642.inp" -scrdir="/scratch/" chk=000270286-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000058 0.011621 0.003672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.9031797858 136 312 136 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.14869999999996 AuxInfo=1/0/N:6,8,10,7,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20SO1NN2NCC3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s1s6;s2s3s7;s4s7;s3s4s5;s6;s6;s8;s8;s10;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.760261 0.000000 6.296558 2.335776 0.000000 6.539981 4.165994 2.389135 0.000000 8.302383 4.714150 2.379571 2.343366 0.000000 2.875823 2.969260 3.826102 3.866100 5.693063 0.000000 4.250537 2.449483 2.427854 2.475459 4.178179 1.514939 0.000000 1.897577 3.261087 4.479564 4.780273 6.438151 1.546640 2.538030 0.000000 4.926646 1.269769 1.440383 2.901055 3.729054 2.554983 1.460424 3.185906 0.000000 5.240954 3.655871 2.699350 1.386607 3.589987 2.562154 1.394058 3.578963 2.450199 0.000000 6.951503 3.619750 1.386704 1.342152 1.377666 4.315489 2.800681 5.105844 2.492382 2.319747 0.000000 3.059811 4.036903 4.577043 4.047682 6.145050 1.106994 2.154402 2.185780 3.467075 2.663518 4.790316 0.000000 3.010048 2.850286 4.132392 4.531672 6.163118 1.106028 2.159404 2.160221 2.782015 3.321004 4.812603 1.785227 0.000000 2.418263 2.625552 4.220895 5.057796 6.363195 2.186840 2.813673 1.101466 2.918437 4.031825 5.094113 3.098449 2.487516 0.000000 2.477971 3.868379 4.639921 4.620991 6.327758 2.205212 2.809230 1.102439 3.565212 3.509779 5.057988 2.564908 3.093696 1.795681 0.000000 5.233890 4.587794 3.794243 2.091930 4.432481 2.792534 2.160820 3.808111 3.454040 1.096446 3.282647 2.440095 3.627662 4.505265 3.626623 0.000000 6.919711 2.482843 1.025833 3.320099 2.616693 4.627099 3.340502 5.148660 2.084029 3.724983 2.117654 5.470199 4.799745 4.699308 5.361999 4.820041 0.000000 8.864288 5.608155 3.282752 2.498860 1.017575 6.225045 4.733492 7.018517 4.533490 3.875358 2.047414 6.525444 6.771845 7.065576 6.813710 4.522229 3.624083 0.000000 8.832922 4.847104 2.630996 3.283792 1.015897 6.301853 4.803339 6.965330 4.069933 4.430001 2.114482 6.871483 6.678276 6.741063 6.911679 5.347611 2.455283 1.760380 0.000000 1.387330 5.569778 6.725756 6.466677 8.483215 3.049934 4.434264 2.467303 5.445318 5.114368 7.129912 2.721963 3.404431 3.368705 2.689133 4.817794 7.491074 8.904556 9.142973 0.000000 C6H9N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.14869999999996 AuxInfo=1/0/N:6,8,10,7,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20SO1NN2NCC3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s1s6;s2s3s7;s4s7;s3s4s5;s6;s6;s8;s8;s10;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.5954335 0.4128898 0.3686533 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19563 LenC2= 3599 LenP2D= 12447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.59D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -870.671981254692 -870.398754223751 0.273227030941 -870.813724072769 -0.414969849019 -870.876157068297 -0.062432995527 -870.905350861784 -0.029193793487 -870.917110656752 -0.011759794968 -870.918204102515 -0.001093445763 -870.918241969149 -0.000037866633 -870.918255107630 -0.000013138481 -870.918255875630 -0.000000768000 -870.918159179413 0.000096696217 -870.918159134761 0.000000044652 -870.918159230441 -0.000000095680 -870.918159400913 -0.000000170472 -870.918159418408 -0.000000017495 -870.918159419004 -0.000000000596 -870.918159419025 -0.000000000021 -870.918159419048 -0.000000000023 -870.918159419 18 8.676630118532e+02 -3.369450801619e+03 9.709664505612e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.50D-15 1.59D-09 XBig12= 3.34D+02 1.15D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 8.67D+01 2.41D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 4.29D-01 9.11D-02. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 2.75D-04 2.28D-03. 42 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 4.68D-08 2.64D-05. 7 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 8.73D-12 3.44D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 1.21D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.748 4.497 105.028 11.349 -2.019 55.623 284.854 37.107 244.533 30.533 -0.875 85.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT541.700S 2018-03-17T06:19:16.000+01:00 -88.06801 -18.73981 -14.06802 -14.04961 -14.00397 -10.04229 -10.01267 -9.95108 -9.92134 -9.92035 -9.90690 -7.66984 -5.69318 -5.68852 -5.67825 -0.96645 -0.93035 -0.85040 -0.83716 -0.74494 -0.70191 -0.64404 -0.61475 -0.59942 -0.55340 -0.53541 -0.50131 -0.48546 -0.47013 -0.42444 -0.41135 -0.40723 -0.37245 -0.36162 -0.35299 -0.34600 -0.33280 -0.30878 -0.29382 -0.27677 -0.25554 -0.23368 -0.21556 -0.20020 -0.19070 -0.07280 -0.03559 0.01373 0.01987 0.02989 0.06144 0.07181 0.07982 0.10990 0.11450 0.12883 0.14039 0.14503 0.16644 0.17565 0.18267 0.19813 0.21654 0.23179 0.23485 0.25209 0.25802 0.27081 0.28476 0.29573 0.30949 0.32298 0.33902 0.34836 0.35246 0.35930 0.38334 0.40596 0.40884 0.41960 0.44547 0.45738 0.47845 0.49466 0.49930 0.51482 0.52520 0.53258 0.56466 0.56688 0.58802 0.60689 0.64527 0.66367 0.67608 0.70348 0.74478 0.75512 0.79105 0.80464 0.80730 0.82471 0.85944 0.87552 0.90204 0.91450 0.94595 0.97453 1.01885 1.02743 1.04668 1.08032 1.09774 1.11601 1.17964 1.21571 1.31503 1.35211 1.39456 1.46012 1.72097 5.12687 5.15804 5.16237 7.34118 22.32428 22.40193 22.55486 22.56147 22.64781 22.68833 31.40814 31.46034 31.51915 41.57026 191.56787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O N N N C C C C C C H H H H H H H H H -0.019689 -0.265695 -0.413584 -0.064694 -0.615766 -0.423790 0.286577 -0.740753 0.114648 -0.407619 0.187018 0.200668 0.246787 0.318570 0.263696 0.247498 0.326060 0.352548 0.321709 0.085811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N N N C C C C C C 0.066121 -0.265695 -0.087524 -0.064694 0.058491 0.023666 0.286577 -0.158487 0.114648 -0.160122 0.187018 0.00000 -2.47519379e+00 -5.29094756e-01 -3.49227125e-01 1.65747964e+02 4.49681260e+00 1.05027831e+02 1.13492103e+01 -2.01906303e+00 5.56230690e+01 -5.5038 0.0012 0.0020 0.0026 6.3177 11.1535 47.7315 68.8201 85.1670 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.7081 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